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Merged
merged 4 commits into from
Jun 5, 2022
Merged

Add CI/CD Workflows #26

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35b5131
add(CI/CD): unittest workflows
Ericwang6 Jun 4, 2022
4af913c
add(requirements): dependencies list
Ericwang6 Jun 4, 2022
918de59
Merge branch 'devel' of https://github.com/deepmodeling/DMFF into cicd
Ericwang6 Jun 5, 2022
2b04192
refine(ut): code prettify in test_nblist
Ericwang6 Jun 5, 2022
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34 changes: 34 additions & 0 deletions .github/workflows/ut.yml
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Original file line number Diff line number Diff line change
@@ -0,0 +1,34 @@
name: DMFF's python tests.

on:
push:
pull_request:

jobs:
build:
runs-on: ubuntu-latest
strategy:
matrix:
python-version: [3.8]
steps:
- uses: actions/checkout@v2
- name: Set up Python ${{ matrix.python-version }}
uses: actions/setup-python@v2
with:
python-version: ${{ matrix.python-version }}
- name: Install Dependencies
run: |
source $CONDA/bin/activate
$CONDA/bin/conda update -n base -c defaults conda
conda install pip
conda update pip
conda install numpy openmm pytest -c conda-forge
pip install jax jax_md
- name: Install DMFF
run: |
source $CONDA/bin/activate
pip install .
- name: Run Tests
run: |
source $CONDA/bin/activate
pytest -vs tests/
3 changes: 3 additions & 0 deletions requirements.txt
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@@ -0,0 +1,3 @@
numpy>=1.18
jax>=0.3.7
jax-md>=0.1.28
30 changes: 16 additions & 14 deletions tests/test_common/test_nblist.py
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Expand Up @@ -6,13 +6,14 @@ class TestNeighborList:

@pytest.fixture(scope="class", name='nblist')
def test_nblist_init(self):
positions = jnp.array([[12.434, 3.404, 1.540],
[13.030, 2.664, 1.322],
[12.312, 3.814, 0.660],
[14.216, 1.424, 1.103],
[14.246, 1.144, 2.054],
[15.155, 1.542, 0.910]])

positions = jnp.array([
[12.434, 3.404, 1.540],
[13.030, 2.664, 1.322],
[12.312, 3.814, 0.660],
[14.216, 1.424, 1.103],
[14.246, 1.144, 2.054],
[15.155, 1.542, 0.910]
])
box = jnp.array([31.289, 31.289, 31.289])
r_cutoff = 4.0
nbobj = NeighborList(box, r_cutoff)
Expand All @@ -21,13 +22,14 @@ def test_nblist_init(self):

def test_update(self, nblist):

positions = jnp.array([[12.434, 3.404, 1.540],
[13.030, 2.664, 1.322],
[12.312, 3.814, 0.660],
[14.216, 1.424, 1.103],
[14.246, 1.144, 2.054],
[15.155, 1.542, 0.910]])

positions = jnp.array([
[12.434, 3.404, 1.540],
[13.030, 2.664, 1.322],
[12.312, 3.814, 0.660],
[14.216, 1.424, 1.103],
[14.246, 1.144, 2.054],
[15.155, 1.542, 0.910]
])
nblist.update(positions)

def test_pairs(self, nblist):
Expand Down